*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nd_PBE13_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Nd_PBE13_OC # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 60 max.occupied.N 6 total.electron 60.0 valence.electron 11.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.80 # default=smallest_cutoff_vps local.origin.ratio 1.70 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 100 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 1.0 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # default=5.0 (Bohr) height.of.wall 30000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1591.7867788594604 -1591.7867788594604 n= 2 l= 0 -257.6310776320987 -257.6310776320987 n= 2 l= 1 -224.8300870715444 -243.9226217667935 n= 3 l= 0 -56.1165879901587 -56.1165879901587 n= 3 l= 1 -46.4115169979709 -50.2223721414391 n= 3 l= 2 -35.2556151955090 -36.0797362411541 n= 4 l= 0 -11.3587323868474 -11.3587323868474 n= 4 l= 1 -8.2949937408898 -9.1259261036611 n= 4 l= 2 -4.4595135710436 -4.6072864986921 n= 4 l= 3 -0.2468038532458 -0.2635019191329 n= 5 l= 0 -1.6020327617449 -1.6020327617449 n= 5 l= 1 -0.8708494627162 -0.9897356425541 n= 5 l= 2 -0.1043005200147 -0.1126257393111 n= 6 l= 0 -0.1420874155983 -0.1420874155983 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5969.3340691612220 Ekin = 10372.5623338607002 EHart = 3723.6243043769887 Exc = -220.3293867325258 Eec = -23502.8789687581630 Etot = Ekin + EHart + Exc + Eec Etot = -9627.0217172530010 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 612868.1813024784 612868.1813024784 L=0, dif of log deris for semi local = 613823.1929269019 613823.1929269019 L=1, dif of log deris for all electrons = 2571.7230826653 841882.5986905069 L=1, dif of log deris for semi local = 1.8321245758 979867.6069807383 L=2, dif of log deris for all electrons = 4.7683086493 0.3723736270 L=2, dif of log deris for semi local = 113.2489552920 0.9516792949 L=3, dif of log deris for all electrons = 28.0013700449 22.4657109715 L=3, dif of log deris for semi local = 11.8921984048 12.1624934874 *********************************************************** ** Core electron densities for PCC ** ***********************************************************